! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 8
end
%cpcm
    smd    true
    smdsolvent "WATER"
end
*xyz 0 1
S   -2.2136457357  -0.4221013146  -0.0281764579
O   -0.5937507219  -0.6888786607  -0.1422972110
O   -2.5964044193   0.4545732238  -1.1061748851
O   -2.5240960970  -0.0905200203   1.3389759188
N    2.0580224442   2.3461731791   0.0757503973
N   -0.1347033341   1.4981508809   0.3305097386
N   -2.7503245525  -1.9249227677  -0.3436856475
N    0.3555654523   3.6815934477   0.8301296339
C    2.0658218088  -1.3186844043  -0.8525504023
C    2.4427493818  -2.1997725918   0.3401096717
C    1.6121739677   0.0496523465  -0.4390063401
C    2.9464236636  -3.5738613718  -0.0783411609
C    2.4704119369   1.1498447224  -0.3245748939
C    0.3050927634   0.3369073766  -0.0756143635
C    3.3239160202  -4.4442002437   1.1103011579
C    0.7661619937   2.4797869929   0.3903787402
C    3.9186166866   1.0186091107  -0.6704506778
C   -1.0336934193   4.0262009762   1.0435746681
C   -2.5632689041  -2.4153227230  -1.7083921283
C   -2.4958726490  -2.9423395503   0.6754456609
C   -1.8275413348   4.2436658180  -0.2335152995
H    2.9243188992  -1.2338952924  -1.5223585455
H    1.2868322529  -1.8152537543  -1.4358900237
H    1.5746304362  -2.3119222127   0.9969261397
H    3.2111898306  -1.6960894606   0.9357068706
H    2.1780252034  -4.0766543841  -0.6733128112
H    3.8126986350  -3.4566597230  -0.7362760236
H    2.4685672141  -4.6111447421   1.7676630650
H    3.6892675683  -5.4214899759   0.7925688671
H    4.1099673014  -3.9782341968   1.7074447936
H    4.3902136738   0.2079772952  -0.1136398563
H    4.4516617869   1.9405093518  -0.4517458753
H    4.0490837700   0.7944698911  -1.7307263429
H    1.0200657277   4.4330354830   0.7492749338
H   -1.5049885840   3.2489778620   1.6441422128
H   -1.0424533193   4.9334690317   1.6456586909
H   -2.8213722963  -1.6561694487  -2.4399996070
H   -3.2411679490  -3.2531687850  -1.8528663128
H   -1.5433427643  -2.7601816641  -1.8893362906
H   -3.1755840970  -3.7707057770   0.4896708270
H   -1.4723481169  -3.3204168582   0.6378476246
H   -2.7040063113  -2.5652680079   1.6716923589
H   -2.8510375957   4.5321194057   0.0093011444
H   -1.8731591253   3.3343711188  -0.8318227653
H   -1.3933072095   5.0376198060  -0.8417735082
*